1. of chemical science has been divided into three

1.     
Introduction

Chemical
Sciences deals with the study of compounds, which are composed of different
type of atoms through the chemical bond formation. It provides the information
about the chemical composition of the molecules, their structure, properties
and reactions with other molecule. As a result, chemistry provide a better
understanding of basic and applied sciences at fundamental level and plays an
important role to establish a bridge between different branches of science.

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Over
the past several decades, information technology has provided an easy way to
communicate and become an important tool for the flow of knowledge from one
domain to other domain. This technology has touched almost every discipline of science
and in fact, brought a revolution in our daily life with new technologies
invented by scientists. Like any other discipline of science, chemistry was
benefited a lot by the application of information technology and has been
witnessed to tremendous growth over the past several decades.

Herein,
in this paper, we have discussed the impact of information technology on
chemical science and how this technology has been used for the collection of
chemical information, chemical data, and data interpretation with the aid of
advanced software/technologies and role of blogs and social media on the
practice of chemistry.

2.     
Role
of IT in Chemical Sciences:

The
discussion on the role of information technology for the development of
chemical science  has been divided into
three major parts: 1) Collection of Chemical database/Information, 2)
Simulation and 3) Sociology.

2.1       Collection
of Database/Information

In
past few decades, the exponential growth has been observed in the collection of
chemical data/information. This could be possible only with the aid of various
new techniques which have been used extensively to store, organize and
understand the various types of data. In this context, in 1965, CAS registry
system was used to assign the unique identification number for a specific
substance. This registration system helped to access the information from
various sources about a particular substance. Later, this system played a key
role to establish the Chemical Abstracts Services and produced a large database
of various types of chemical literature such as paper, articles, patents and
all other type of scientific files.

Today,
Chemical Abstracts Services is one of the largest collections of chemical
content and covers advances in chemistry and related disciplines over the past
150 years. As per the CAS registry numbers and their data collection, till now
136 millions organic/inorganic substance and 67 millions proteins and nucleic
acid sequences have been reported in literature. Furthermore, all this data can
be accessed with the help of a software i.e.
Scifinder. It is an advanced portal which provides the access to the CAS
collection. Information can be obtained as per the choice of researcher either
in the form of chemical substance, reaction and chemical structures or
reference literature etc.

 

Figure 1:
Scifinder: An online portal to access the ‘Chemical Abstract Service’ Database.

In same
way, some other portals are also available for the purpose of searching of literature
for chemical and related sciences such as Pubchem, ChemXseer, Pubmed (for
biomedical), Google etc. All of these searching engines are not as advanced as Scifinder
as Only ‘text’ input such as keywords, topic can be used to search the
literature. No obtain is available to search the substance structure or
chemical reaction directly, which limits the application of such searching
engines.

The
other category of database collection is bibliographic database, which is used
to organize the digital collection of references for published articles,
journals, papers, reviews, reports, conference proceedings and newspaper
articles etc. This type of database can be either of general use or can cover a
specific scientific knowledge. 

2.2       Simulation

This topic
involves the discussion about the various software and hardware, which have
been used for the spectacular progress of chemical science. These technologies have
been used to understand the chemical structure and their behavior and thus, are
found to be very useful for various applications ranging from solving the
structure of small molecules to designing the structure of new complicated
molecules. With time, a large variety of such hardware and related software
have been developed as per the requirement of science. One of such examples is
the ‘ChemDraw’ software, which gives the facility to draw the 2-D as well as
3-D chemical structures. This is one of the most used software by chemists and
the advanced version of ChemDraw has the lots of other features too, which can
be used to draw the biomedical related structures, Thin Layer Chromatography
plates and chemical Lab glassware also to present our results more effectively
(Figure 2).

 

Figure
2:
ChemDraw software window showing the 2-D and 3-D structures.

Other
examples of such software are ‘Origin’, MS Excel etc. which can be used to plot
the graph and to analyze the data in different angles. There is a big list of
such software which can be used for general chemistry purpose and represent out
data in report form.

The
other category of the software involves those one, which have been developed
for particular type of hardware system based on specific applications. For
Example, to analyze and understand

   

Figure 3:
Bruker NMR instrument and Bruker Topspin Software Window.

the
structure as well as behavior of compounds, Nuclear Magnetic Rasonance (NMR)
instrument, Infrared (IR) Instrument, High Performance Liquid Chromatography
(HPLC), Gas Chromatography and many other instruments have been developed and
accordingly, various software have been also developed to get the information
from these instruments. For Example: Topspin software for Bruker NMR (Figure
3).

2.3.      Sociology

In
today’s scenario, blogs and social media provide a very large open platform for
discussion about any topic and science has also benefited a lot. The chemistry
blogs were started in 2002, which were mainly focused on research or grad
school studies, initially. But with time, blogs and social media have been
evolved as strong tool for the discussion on almost every aspect of chemistry
such as academic culture, peer review, problems/issues in industry or their safety
culture, publishing issues of the research work, job market etc. Even, in many
cases, social media has been observed to serve as a second tier of peer review.
ScienceDaily, Nature.com, Reddit.com, Compound interest, Chemjobber, American
Chemistry Matters are the some examples of popular chemistry blogs. Except it,
social networking sites such as facebook, Twitter and even youtube are also having
an influential impact on the many issues of chemists.

Case Study 1: The
first formal example, when blogs and social media have worked as informal peer
review of chemical literature, was reported in 2006. James Laclair (Xenobe
Instritute) had published 37 steps synthesis of ‘hexacyclinol’ in one of very
reputed journal Angew. Chem. After publishing, his work was pointed out by a
commenter on blog of a Stanford grad student Dylan Stiles. He points out the inconsistent
structures of the products, problems associating with reported data and many
more. This led to the hundred comments and extensive discussion over the paper
and finally, in 2012, paper was retracted.

Case
Study 2: In
April 2012, one report related to amino acid chirality and origin of life was
published in Journal of American Chemical Society, which was associated with
two main issues i.e. bad communication and self-plagiarism. Prof. Stuart
Cantrill, Editor of Nature Chemistry, found extensive similarities with two
previous articles and highlighted this issue exclusively on Twitter. As a
result, this paper was also retracted in May, 2012.

1.     
Introduction

Chemical
Sciences deals with the study of compounds, which are composed of different
type of atoms through the chemical bond formation. It provides the information
about the chemical composition of the molecules, their structure, properties
and reactions with other molecule. As a result, chemistry provide a better
understanding of basic and applied sciences at fundamental level and plays an
important role to establish a bridge between different branches of science.

Over
the past several decades, information technology has provided an easy way to
communicate and become an important tool for the flow of knowledge from one
domain to other domain. This technology has touched almost every discipline of science
and in fact, brought a revolution in our daily life with new technologies
invented by scientists. Like any other discipline of science, chemistry was
benefited a lot by the application of information technology and has been
witnessed to tremendous growth over the past several decades.

Herein,
in this paper, we have discussed the impact of information technology on
chemical science and how this technology has been used for the collection of
chemical information, chemical data, and data interpretation with the aid of
advanced software/technologies and role of blogs and social media on the
practice of chemistry.

2.     
Role
of IT in Chemical Sciences:

The
discussion on the role of information technology for the development of
chemical science  has been divided into
three major parts: 1) Collection of Chemical database/Information, 2)
Simulation and 3) Sociology.

2.1       Collection
of Database/Information

In
past few decades, the exponential growth has been observed in the collection of
chemical data/information. This could be possible only with the aid of various
new techniques which have been used extensively to store, organize and
understand the various types of data. In this context, in 1965, CAS registry
system was used to assign the unique identification number for a specific
substance. This registration system helped to access the information from
various sources about a particular substance. Later, this system played a key
role to establish the Chemical Abstracts Services and produced a large database
of various types of chemical literature such as paper, articles, patents and
all other type of scientific files.

Today,
Chemical Abstracts Services is one of the largest collections of chemical
content and covers advances in chemistry and related disciplines over the past
150 years. As per the CAS registry numbers and their data collection, till now
136 millions organic/inorganic substance and 67 millions proteins and nucleic
acid sequences have been reported in literature. Furthermore, all this data can
be accessed with the help of a software i.e.
Scifinder. It is an advanced portal which provides the access to the CAS
collection. Information can be obtained as per the choice of researcher either
in the form of chemical substance, reaction and chemical structures or
reference literature etc.

 

Figure 1:
Scifinder: An online portal to access the ‘Chemical Abstract Service’ Database.

In same
way, some other portals are also available for the purpose of searching of literature
for chemical and related sciences such as Pubchem, ChemXseer, Pubmed (for
biomedical), Google etc. All of these searching engines are not as advanced as Scifinder
as Only ‘text’ input such as keywords, topic can be used to search the
literature. No obtain is available to search the substance structure or
chemical reaction directly, which limits the application of such searching
engines.

The
other category of database collection is bibliographic database, which is used
to organize the digital collection of references for published articles,
journals, papers, reviews, reports, conference proceedings and newspaper
articles etc. This type of database can be either of general use or can cover a
specific scientific knowledge. 

2.2       Simulation

This topic
involves the discussion about the various software and hardware, which have
been used for the spectacular progress of chemical science. These technologies have
been used to understand the chemical structure and their behavior and thus, are
found to be very useful for various applications ranging from solving the
structure of small molecules to designing the structure of new complicated
molecules. With time, a large variety of such hardware and related software
have been developed as per the requirement of science. One of such examples is
the ‘ChemDraw’ software, which gives the facility to draw the 2-D as well as
3-D chemical structures. This is one of the most used software by chemists and
the advanced version of ChemDraw has the lots of other features too, which can
be used to draw the biomedical related structures, Thin Layer Chromatography
plates and chemical Lab glassware also to present our results more effectively
(Figure 2).

 

Figure
2:
ChemDraw software window showing the 2-D and 3-D structures.

Other
examples of such software are ‘Origin’, MS Excel etc. which can be used to plot
the graph and to analyze the data in different angles. There is a big list of
such software which can be used for general chemistry purpose and represent out
data in report form.

The
other category of the software involves those one, which have been developed
for particular type of hardware system based on specific applications. For
Example, to analyze and understand

   

Figure 3:
Bruker NMR instrument and Bruker Topspin Software Window.

the
structure as well as behavior of compounds, Nuclear Magnetic Rasonance (NMR)
instrument, Infrared (IR) Instrument, High Performance Liquid Chromatography
(HPLC), Gas Chromatography and many other instruments have been developed and
accordingly, various software have been also developed to get the information
from these instruments. For Example: Topspin software for Bruker NMR (Figure
3).

2.3.      Sociology

In
today’s scenario, blogs and social media provide a very large open platform for
discussion about any topic and science has also benefited a lot. The chemistry
blogs were started in 2002, which were mainly focused on research or grad
school studies, initially. But with time, blogs and social media have been
evolved as strong tool for the discussion on almost every aspect of chemistry
such as academic culture, peer review, problems/issues in industry or their safety
culture, publishing issues of the research work, job market etc. Even, in many
cases, social media has been observed to serve as a second tier of peer review.
ScienceDaily, Nature.com, Reddit.com, Compound interest, Chemjobber, American
Chemistry Matters are the some examples of popular chemistry blogs. Except it,
social networking sites such as facebook, Twitter and even youtube are also having
an influential impact on the many issues of chemists.

Case Study 1: The
first formal example, when blogs and social media have worked as informal peer
review of chemical literature, was reported in 2006. James Laclair (Xenobe
Instritute) had published 37 steps synthesis of ‘hexacyclinol’ in one of very
reputed journal Angew. Chem. After publishing, his work was pointed out by a
commenter on blog of a Stanford grad student Dylan Stiles. He points out the inconsistent
structures of the products, problems associating with reported data and many
more. This led to the hundred comments and extensive discussion over the paper
and finally, in 2012, paper was retracted.

Case
Study 2: In
April 2012, one report related to amino acid chirality and origin of life was
published in Journal of American Chemical Society, which was associated with
two main issues i.e. bad communication and self-plagiarism. Prof. Stuart
Cantrill, Editor of Nature Chemistry, found extensive similarities with two
previous articles and highlighted this issue exclusively on Twitter. As a
result, this paper was also retracted in May, 2012.